Publications

The Department of Chemistry is one of the most productive departments at Aarhus University. A considerable number of articles are published every year.

Publications from Department of Chemistry

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Jensen, H. H., Lyngbye, L. & Bols, M. (2001). A Free Energy Relationship between the Rate of Acidic Hydrolysis of Glycosides and the pKa of Isofagomines. Angewandte Chemie International Edition, 40, 3447-3449.

Hald, K., Jørgensen, P., Olsen, J. & Jaszunski, M. (2001). An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B2 molecule. Journal of Chemical Physics, 115, 671-679.

Enemærke, R. J., Christensen, T. B., Jensen, H. & Daasbjerg, K. (2001). Application of a New Kinetic Method in the Investigation of Cleavage Reactions of Haloaromatic Radical Anions. J. Chem. Soc. Perkin Trans. 2.

Hald, P., Hazell, A., Jensen, T. R., Jensen, H. F. & Jørgensen, J.-E. (2001). Aqua[N,N'-ethylenebis(salicylideneaminato-N,O)]-oxovanadium(V) nitrate 0.76-hydrate. Acta Crystallographica Section E: Crystallographic Communications, E57, 310-312.

Poulsen, T. D., Ogilby, P. R. & Mikkelsen, K. V. (2001). A Quantum Mechanical Method for Calculating Nonlinear Optical Properties of Condensed Phase Molecules Coupled to a Molecular Mechanics Field: A Quadratic Multiconfigurational Self-Consistent-Field/Molecular Mechanics Response Method. Journal of Chemical Physics, 115, 7843-7851.

Hamley, I. W., Pedersen, J. S., Booth, C. & Nace, V. M. (2001). A Small-Angle Neutron Scattering Study of Spherical and Wormlike Micelles Formed by Poly(oxyethylene)-Based Diblock Copolymers. Langmuir, 17(20), 6386-6388.

Mátyus, P., McAllister, M. A., Csizmadia, I. G. & Jensen, S. K. (2001). A theoretical study of the scavenging of O-2 by NO in the gas phase and in condensed media. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 105, 9029-9033.

Wallington, T. J., Hurley, M. D., Mauer, T., Barnes, I., Becker, K. H., Tyndall, J. J., Orlando, J. J., Pimentel, A. S. & Bilde, M. (2001). Atmospheric Oxidation Mechanism of Methyl Formate. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, (Vol. 105), 5146-5154.

Svaneborg, C. & Pedersen, J. S. (2001). Block copolymer micelle coronas as quasi-two-dimensional dilute or semidilute polymer solutions. Phys. Rev. E: Stat., Nonlinear, Soft Matter Phys., 64, 10802-10802. https://doi.org/10.1103/PhysRevE.64.010802

Schulte-Herbrüggen, T., Untidt, T. S., Nielsen, N. C. & Sørensen, O. W. (2001). Broadband composite spin-state-selective rotations for NMR spectroscopy on partially aligned molecules. Journal of Chemical Physics, 115, 8506-8517.

Juhl, K., Gathergood, N. & Jørgensen, K. A. (2001). Catalytic Asymmetric Direct Mannich Reactions of Carbonyl Compounds with α-Imino Esters. Angewandte Chemie International Edition, 40.

Jensen, K. B. & Jørgensen, K. A. (2001). Catalytic Asymmetric Friedel-Crafts Alkylation of β,γ-Unsaturated β-Ketoesters. Enantioselective Addition of Aromatic C-H Bonds to Alkenes. Angewandte Chemie International Edition, 40.

Christensen, C., Juhl, K. & Jørgensen, K. A. (2001). Catalytic Asymmetric Henry Reactions - A simple Approach to Optically Active β-Nitro α-Hydroxy Esters. Chemical Communications.

Zhuang, W. & Jørgensen, K. A. (2001). Catalytic Enantioselective Addition of Aromatic Amines to Enones. A Simple Approach for the Synthesis of Optically Active β-Amino Ester Derivatives. Chemical Communications.

Nishiwaki, N., Knudsen, K. R., Gothelf, K. V. & Jørgensen, K. A. (2001). Catalytic Enantioselective Addition of Nitro Compounds to Imines - A Simple Approach for the Synthesis of Optically Active β-Nitro-α-Amino Acid Esters. Angewandte Chemie International Edition, 40.

Zhuang, W., Hansen, T. & Jørgensen, K. A. (2001). Catalytic Enantioselective Alkylation of Heteroaromatic Compounds using Alkylidene Malonates. Chemical Communications.

Zhuang, W., Gathergood, N. & Jørgensen, K. A. (2001). Catalytic Enantioselective Friedel-Crafts Reactions of Aromatic and Heteroaromatic Compounds to Trifluoropyruvate - A simple Approach for the Formation of Optically Active and Heteroaromatic Hydroxy TrifluoromethylEsters. J. Org. Chem., 66.

Hald, K., Hättig, C., Olsen, J. & Jørgensen, P. (2001). CC3 triplet excitation energies using an explicit spin coupled excitation space. Journal of Chemical Physics, 115, 3545-3552.

Bak, K. L., Halkier, A., Jørgensen, P., Olsen, J., Helgaker, T. & Klopper, W. (2001). Chemical accuracy from "Coulomb hole" extrapolated molecular quantum-mechanical calculations. Journal of Molecular Structure: THEOCHEM, 567, 375-384.

Bieniasz, L. K. & Britz, D. (2001). Chronopotentiometry at a microband electrode: simulation study using a Rosenbrock time integration scheme for differential-algebraic equations, and a direct sparse solver. Journal of Electroanalytical Chemistry, 503, 141-152.

Bak, M., Rasmussen, L. K., Petersen, T. E. & Nielsen, N. C. (2001). Colloidal calcium phosphates in casein micelles studied by slow-speed-spinning ³¹P magic angle spinning solid-state nuclear magnetic resonance. J. Dairy Sci., 84, 1310-1319.

Larsen, H., Olsen, J., Jørgensen, P. & Gauss, J. (2001). Comparison of full-configuration interaction and coupled-cluster harmonic and fundamental frequencies for BH and HF. Chem. Phys. Letters, 342, 200-206.

Bak, M., Bywater, R. P., Hohwy, M., Thomsen, J. K., Adelhorst, K., Jakobsen, H. J., Sørensen, O. W. & Nielsen, N. C. (2001). Conformation of Alamethicin in Oriented Phospholipid Bilayers Determined by 15N Solid-State Nuclear Magnetic Resonance. Biophysical Journal, (81), 1684-1698.

Bak, M., Bywater, R., Hohwy, M., Thomsen, J. K., Adelhorst, K., Jakobsen, H. J., Sørensen, O. W. & Nielsen, N. C. (2001). Conformation of alamethicin in oriented phospholipid bilayers determined by ¹⁵N solid-state NMR. Biophysical Journal, 81, 1684-1698.

Britz, D. (2001). Consistency proof of Feldberg's simple BDF start in electrochemical digital simulation. Journal of Electroanalytical Chemistry, 515, 1-7.

Jaszunski, M., Rizzo, A. & Jørgensen, P. (2001). Coupled-cluster calculation of dispersion contributions to interaction energies and polarizabilities. Theor. Chem. Acc., 106, 251-258.

Nielsen, U. G., Jakobsen, H. J., Skibsted, J. & Norby, P. (2001). Crystal structure of α-Mg2V2O7 from synchrotron X-ray powder diffraction and characterization by 51V MAS NMR spectroscopy. Chem. Soc. Dalton Trans., 3214-3218.

Ferapontova, E. E., Grigorenko, V. G., Egorov, A. M., Börchers, T., Ruzgas, T. & Gorton, L. (2001). Direct electron transfer in the system gold electrode-recombinant horseradish peroxidases. Journal of Electroanalytical Chemistry, 509(1), 19-26. https://doi.org/10.1016/S0022-0728(01)00371-0

Larsen, H., Olsen, J., Jørgensen, P. & Helgaker, T. (2001). Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner. Journal of Chemical Physics, 115, 9685-9697.

Arleth, L. & Pedersen, J. S. (2001). Droplet polydispersity and shape fluctuations in AOT [bis(2-ethylhexyl)sulfosuccinate sodium salt] microemulsions studied by contrast variation small-angle neutron scattering. Phys. Rev. E: Stat., Nonlinear, Soft Matter Phys., 63, 61406-61406.

Ferapontova, E. E. & Gorton, L. (2001). Effect of proton donors on direct electron transfer in the system gold electrode-horseradish peroxidase. Electrochemistry Communications, 3(12), 767-774. https://doi.org/10.1016/S1388-2481(01)00259-4

Madsen, G. K. H., Iversen, B. B., Blaha, P. & Schwarz, K. (2001). Electronic structure of the sodium and potassium electrosodalites (NaK)8(AlSiO4)6. Phys. Rev., B64, 195102-1-195102-6.

Gathergood, N., Knudsen, K. R. & Jørgensen, K. A. (2001). Enantioselective Synthesis of Optically Active Carbocyclic Sugars. J. Org. Chem., 66.

Bilde, M. & Pandis, S. N. (2001). Evaporation Rates and Vapor Pressures of Individual Aerosol Species Formed in the Atmospheric Oxidation of a- and ß-Pinene. Environmental Science & Technology, (Vol. 35), 3344-3349.

Macchi, P., Schultz, A. J., Larsen, F. K. & Iversen, B. B. (2001). Experimental and Theoretical Electron Density Study of the Peroxo Function in Oxoperoxo(pyridine-2,6-dicarboxylato) (hexamethylphosphoramide)molybdenum(VI): Implications for Olefin Epoxidation by Peroxo TransitionMetal Complexes. J. Phys. Chem., A105, 9231-9242.

Thomsen, C. L., Madsen, D., Poulsen, J. A., Rønne, C., Thøgersen, J., Jensen, S. K. & Keiding, S. R. (2001). Femtosecond Photolysis of Aqueous HOCl. Journal of Chemical Physics, 115, 9361-9369.

Larsen, B. R., Di Bella, D., Glasius, M., Winterhalter, R., Jensen, N. R. & Hjorth, J. L. (2001). Gas-Phase OH Oxidation of Monoterpenes: Gaseous and Particulate Products. Journal of Atmospheric Chemistry, 38(3), 231–276. https://doi.org/10.1023/A:1006487530903

Larsen, H., Helgaker, T., Olsen, J. & Jørgensen, P. (2001). Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree-Fock theory. Journal of Chemical Physics, 115, 10344-10352.

Alonso, C., Eliash, R., Jensen, T. R., Kjaer, K., Lahav, M. & Leiserowitz, L. (2001). Guest Intercalation at Corrugated Surface of Host Monolayer Crystal on Water: Cholesteryl-L-Glutamate and Water-Soluble Amino Acids. Journal of the American Chemical Society, 123, 10105-10106.

Jensen, S. K. & Csizmadia, I. G. (2001). Hydroxyl radical piggybacking on hydrogen carbonate. Chemical Physics Letters, 341, 633-637.

Halland, N. & Jørgensen, K. A. (2001). Intermolecular Addition of Alkyl Radicals to Imines in the Absence and in the Presence of Lewis Acids. J. Chem. Soc., Perkin Trans. 1.

Dieter, Strutwolf, J. & Thøgersen, L. (2001). Investigation of some starting protocols for BDF (FIRM) in electrochemical digital simulation. Journal of Electroanalytical Chemistry, 512, 119-123.

Vank, J. C., Jensen, S. K., Tang, T. H. & Csizmadia, I. G. (2001). Is there a O-H...C hydrogen bond in the cation of cis-ortho cresol? J. Mol. Struc. - Theochem., 537, 189-192.

Enemærke, R. J., Hjøllund, G. H., Daasbjerg, K. & Skrydstrup, T. (2001). Is the Trinuclear Complex the True Reducing Species in the Cp2TiCl2/Mn- and Cp2TiCl2/Zn-Promoted Pinacol Coupling. C. R. Acad. Sci. Paris, Chimie / Chemistry, 4.

Reitzel, N., Hassenkam, T., Balashev, K., Jensen, T. R., Howes, P. B., Kjaer, K., Fechtenkötter, F., Tchebotareva, N., Ito, S., Müllen, K. & Bjørnholm, T. (2001). Langmuir and Langmuir-Blodgett Films of Amphiphilic Hexa-peri-hexabenzocoronene: New Phase Transitions and Electronic Properties Controlled by Pressure. Chemistry: A European Journal, 7(22), 4894-4901.

Stroyer Hansen, T., Kruse, M., Nissen, H., Glasius, M. & Lohse, C. (2001). Measurements of nitrogen dioxide in Greenland using Palmes diffusion tubes. Journal of Environmental Monitoring, 3(1), 139-145. https://doi.org/10.1039/B008325I

Ferapontova, E. E., Grigorenko, V. G., Egorov, A. M., Börchers, T., Ruzgas, T. & Gorton, L. (2001). Mediatorless biosensor for H₂O₂ based on recombinant forms of horseradish peroxidase directly adsorbed on polycrystalline gold. Biosensors and Bioelectronics, 16(3), 147-157. https://doi.org/10.1016/S0956-5663(01)00134-8

Palii, S. P., Richardson, D. E., Hansen, M. L., Iversen, B. B., Larsen, F. K., Singerean, L., Timco, G. A., Gerbeleu, N. V., Jennings, K. R. & Eyler, J. R. (2001). Mixed-terminal-ligand oxo-centered carboxylate-bridged trinuclear complexes: gas phase generation by means of electrospray ionization FT-ICR MS, condensed phase synthesis, and X-ray structure ofK+[Cr3O(C6H5COO)6(F)2(H2O)]-.2(CH3)2CO. Inorganica Chimica Acta, 319, 23-42.

Jørgensen, P. (2001). Molekylers struktur og egenskaber. Dansk Kemi, 82, 27-30.

Vosegaard, T., Florian, P., Massiot, M. & Grandinetti, P. H. (2001). Multiple-quantum magic-angle spinning using rotary resonance excitation. Journal of Chemical Physics, 114, 4618-4624.

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Department of Chemistry